AMBER Archive (2002)

Subject: RE: Antechamber generating bad charges w/ gaussian 98.

From: Nicholson, James D Mr ARO (James.Nicholson_at_apg.amedd.army.mil)
Date: Wed Oct 23 2002 - 21:00:47 CDT

All:

Thanks for your responses. To summarize my response to the things you've
pointed out:

1) I did examine the geometry. It had a bit larger dihedral on the
quaternary nitrogens, but, it was a reasonable structure.

2) My molecule is charged, so, I should have had a "-nc 2" flag on the
command line for antechamber. This did not affect the Gaussian run, since,
I edited the file by hand. However, it is probably affecting the resp
calculation.

3) I say "probably" because there is a new problem... no output from the
resp calculation. I have no idea what's wrong now. Thanks for the help
thus far.

-Jim Nicholson
USAMRICD